MMsINC Database Search


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MMsINC code: MMs03264335

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(Nc1ccc(cc1)CCCC)C(C)(C)C

InChI:

InChI=1/C15H23NO/c1-5-6-7-12-8-10-13(11-9-12)16-14(17)15(2,3)4/h8-11H,5-7H2,1-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0455 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -4.21922	SlogP: 4.01377	Reactive groups: 0

Topological Properties
Globularity: 0.0564014	Sterimol/B1: 2.51921	Sterimol/B2: 3.3187	Sterimol/B3: 4.34758
Sterimol/B4: 4.47183	Sterimol/L: 16.8224

Surface and Volume Properties
Accessible surface: 517.12	Positive charged surface: 349.439	Negative charged surface: 167.681	Volume: 263.375
Hydrophobic surface: 417.074	Hydrophilic surface: 100.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.